ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate

C20H25N3O3S — CID 3206394

IUPACethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(C2CCCCC2)nc2ccccc12
InChIInChI=1S/C20H25N3O3S/c1-2-26-18(25)12-21-17(24)13-27-20-15-10-6-7-11-16(15)22-19(23-20)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,21,24)
InChIKeyMFXIEXZGRRUPAI-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.45
Rot. Bonds7

About ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate (PubChem CID 3206394) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate
PubChem CID3206394
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Nameethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(C2CCCCC2)nc2ccccc12
InChIInChI=1S/C20H25N3O3S/c1-2-26-18(25)12-21-17(24)13-27-20-15-10-6-7-11-16(15)22-19(23-20)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,21,24)
InChIKeyMFXIEXZGRRUPAI-UHFFFAOYSA-N
XLogP3.45
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(benzylamino)quinazoline-2-carboxylate
CID 731981
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-N-m-tolyl-acetamide
CID 856981
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 856987
2-(2-Cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 1435085
Propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
CID 1442567
N-Cyclopentyl-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1442575
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
N-butyl-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 3221482
2-[(2-Phenylquinazolin-4-yl)amino]ethyl propionate
CID 16187957
(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 644454
(2-Isopropyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 652110
2-(2-Ethyl-quinazolin-4-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 652846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate (CID 3206394) is ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(C2CCCCC2)nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate?
The InChIKey is MFXIEXZGRRUPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-26-18(25)12-21-17(24)13-27-20-15-10-6-7-11-16(15)22-19(23-20)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate has a molecular weight of 387.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-cyclohexylquinazolin-4-yl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 3206394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).